(2S,4S)-4-amino-N-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 657153
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2c3c(ccc2)cccc3)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc2c1cccc2)N
• InChI: InChI=1S/C17H19N3O2/c1-19-16(21)15-9-12(18)10-20(15)17(22)14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,15H,9-10,18H2,1H3,(H,19,21)/t12-,15-/m0/s1
• InChIKey: DESMYCCAECZHGE-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-(1-naphthoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.616548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4210348
• LogD (pH = 7.4): -1.218972
• Log P: 0.5186061
• 摩尔折射率: 84.4452 cm^3
• 极化性: 33.72681 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2